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BI 3047
ID: ALA4531220
Max Phase: Preclinical
Molecular Formula: C23H25F4N3O4S
Molecular Weight: 515.53
Molecule Type: Unknown
Associated Items:
ID: ALA4531220
Max Phase: Preclinical
Molecular Formula: C23H25F4N3O4S
Molecular Weight: 515.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCS(=O)(=O)c1cc2cc(C[C@@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
Standard InChI: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1
Standard InChI Key: AUIFRJWXYUNPPV-JOCHJYFZSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 515.53 | Molecular Weight (Monoisotopic): 515.1502 | AlogP: 3.80 | #Rotatable Bonds: 8 |
Polar Surface Area: 126.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 11.12 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.94 |
1. SGC Frankfurt. (2021) Data for DCP probe BI 653048, [10.6019/CHEMBL4507277] |
2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
4. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
6. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
7. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
8. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(3):